2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide

C20H21Cl3N6OS — CID 24593790

IUPAC2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide
SMILESCC(Sc1nnc(C(C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C20H21Cl3N6OS/c1-11(28(3)4)18-26-27-20(29(18)15-7-5-13(21)6-8-15)31-12(2)19(30)25-17-16(23)9-14(22)10-24-17/h5-12H,1-4H3,(H,24,25,30)
InChIKeyIUZHBIPQVMSBTD-UHFFFAOYSA-N
MW499.86 g/mol
LogP5.36
Rot. Bonds7

About 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide

2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide (PubChem CID 24593790) has the molecular formula C20H21Cl3N6OS and a molecular weight of 499.86 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide
PubChem CID24593790
Molecular FormulaC20H21Cl3N6OS
Molecular Weight499.86 g/mol
Exact Mass498.06
IUPAC Name2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide
SMILESCC(Sc1nnc(C(C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C20H21Cl3N6OS/c1-11(28(3)4)18-26-27-20(29(18)15-7-5-13(21)6-8-15)31-12(2)19(30)25-17-16(23)9-14(22)10-24-17/h5-12H,1-4H3,(H,24,25,30)
InChIKeyIUZHBIPQVMSBTD-UHFFFAOYSA-N
XLogP5.36
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.86
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55422524
N-(3,5-dichloro-2-pyridinyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16538115
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 45354333
2-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-3-carboxamide
CID 55422480
(2R)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 2494053
N-(3,5-dichloro-2-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3653487
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide
CID 16564999
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 55448483
N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
CID 4568308
[(1S)-1-[5-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 2493715
1-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 55422453
(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8987966

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide (CID 24593790) is 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide is CC(Sc1nnc(C(C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide?
The InChIKey is IUZHBIPQVMSBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl3N6OS/c1-11(28(3)4)18-26-27-20(29(18)15-7-5-13(21)6-8-15)31-12(2)19(30)25-17-16(23)9-14(22)10-24-17/h5-12H,1-4H3,(H,24,25,30).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide?
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide has a molecular weight of 499.86 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide is sourced from PubChem (CID 24593790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).